Magnetic properties of 3d-doped TiSe2 and TiTe2 intercalate compounds

The ground-state structures of Ti dichalcogenides are optimized from first principles using the full-potential linearized augmented-plane-wave method. The electronic structure and magnetization in several M1/3TiSe2 and M1/3Ti Te2 (M = Cr, Mn, Fe) systems are studied in the supercell approach. Calcula ted exchange splitting of Cr2p(3/2) core level in Cr1/3TiSe2 agrees well wi th that observed by X-ray photoelectron spectroscopy; calculated local magn etic moments are consistent with the magnetic susceptibility data. An evide nce is given in favour of localized polaron-type states being created in Mx TiSe2 systems, that accounts for an observed correlation between structure distortion, magnetic moments, and electrical conductivity data. (C) 2000 El sevier Science B.V. All rights reserved.